USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 238 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 21 HIS : no HD1:sc= -2.81 K(o=-3.5,f=-4.9!) USER MOD Set 1.2: A 23 THR OG1 : rot -116:sc= -0.644 USER MOD Set 2.1: A 11 ASN : amide:sc= -0.235 K(o=-1.1,f=-2) USER MOD Set 2.2: A 12 GLN : amide:sc= -0.903 K(o=-1.1,f=-3.7) USER MOD Single : A 6 SER OG : rot 53:sc= 0.923 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= -0.0936 USER MOD Single : A 15 SER OG : rot 180:sc= -0.23 USER MOD Single : A 18 LYS NZ :NH3+ 169:sc= -0.0225 (180deg=-0.294) USER MOD Single : A 22 ASN : amide:sc= -0.492 X(o=-0.49,f=-0.44) USER MOD Single : A 24 ASN : amide:sc= -0.564 K(o=-0.56,f=-1.3) USER MOD Single : A 27 LYS NZ :NH3+ -174:sc= 0.11 (180deg=0.0845) USER MOD Single : A 29 MET CE :methyl 180:sc= -0.049 (180deg=-0.049) USER MOD Single : A 30 ASN : amide:sc= -0.171 K(o=-0.17,f=-1.5) USER MOD Single : A 31 LYS NZ :NH3+ -157:sc= -0.108 (180deg=-0.68) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 66 N GLU A 5 -2.773 3.401 -8.872 1.00 1.00 N ATOM 67 CA GLU A 5 -4.190 3.328 -9.344 1.00 1.00 C ATOM 68 C GLU A 5 -4.807 4.723 -9.159 1.00 1.00 C ATOM 69 O GLU A 5 -4.246 5.563 -8.477 1.00 1.00 O ATOM 70 CB GLU A 5 -4.932 2.275 -8.491 1.00 1.00 C ATOM 71 CG GLU A 5 -5.784 1.330 -9.375 1.00 1.00 C ATOM 72 CD GLU A 5 -6.873 2.110 -10.135 1.00 1.00 C ATOM 73 OE1 GLU A 5 -7.770 2.597 -9.466 1.00 1.00 O ATOM 74 OE2 GLU A 5 -6.748 2.184 -11.346 1.00 1.00 O ATOM 0 HA GLU A 5 -4.260 3.036 -10.392 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -4.209 1.690 -7.922 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -5.575 2.777 -7.768 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -5.139 0.814 -10.086 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -6.248 0.565 -8.752 1.00 1.00 H new ATOM 81 N SER A 6 -5.950 4.918 -9.767 1.00 1.00 N ATOM 82 CA SER A 6 -6.664 6.213 -9.682 1.00 1.00 C ATOM 83 C SER A 6 -7.820 6.167 -8.687 1.00 1.00 C ATOM 84 O SER A 6 -8.317 5.121 -8.315 1.00 1.00 O ATOM 85 CB SER A 6 -7.185 6.573 -11.086 1.00 1.00 C ATOM 86 OG SER A 6 -7.885 7.801 -10.942 1.00 1.00 O ATOM 0 H SER A 6 -6.423 4.212 -10.331 1.00 1.00 H new ATOM 0 HA SER A 6 -5.969 6.972 -9.323 1.00 1.00 H new ATOM 0 HB2 SER A 6 -6.362 6.674 -11.793 1.00 1.00 H new ATOM 0 HB3 SER A 6 -7.842 5.792 -11.470 1.00 1.00 H new ATOM 0 HG SER A 6 -7.304 8.459 -10.507 1.00 1.00 H new ATOM 92 N CYS A 7 -8.189 7.356 -8.300 1.00 1.00 N ATOM 93 CA CYS A 7 -9.298 7.570 -7.327 1.00 1.00 C ATOM 94 C CYS A 7 -10.157 8.750 -7.750 1.00 1.00 C ATOM 95 O CYS A 7 -9.838 9.512 -8.643 1.00 1.00 O ATOM 96 CB CYS A 7 -8.672 7.822 -5.969 1.00 1.00 C ATOM 97 SG CYS A 7 -7.597 9.270 -5.879 1.00 1.00 S ATOM 0 H CYS A 7 -7.753 8.217 -8.629 1.00 1.00 H new ATOM 0 HA CYS A 7 -9.946 6.694 -7.288 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -9.469 7.934 -5.234 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -8.096 6.942 -5.683 1.00 1.00 H new ATOM 102 N THR A 8 -11.243 8.819 -7.040 1.00 1.00 N ATOM 103 CA THR A 8 -12.274 9.873 -7.215 1.00 1.00 C ATOM 104 C THR A 8 -12.216 10.615 -5.880 1.00 1.00 C ATOM 105 O THR A 8 -12.194 11.830 -5.822 1.00 1.00 O ATOM 106 CB THR A 8 -13.635 9.222 -7.425 1.00 1.00 C ATOM 107 OG1 THR A 8 -13.483 8.435 -8.598 1.00 1.00 O ATOM 108 CG2 THR A 8 -14.717 10.257 -7.781 1.00 1.00 C ATOM 0 H THR A 8 -11.468 8.149 -6.305 1.00 1.00 H new ATOM 0 HA THR A 8 -12.112 10.527 -8.072 1.00 1.00 H new ATOM 0 HB THR A 8 -13.927 8.686 -6.522 1.00 1.00 H new ATOM 0 HG1 THR A 8 -14.327 7.979 -8.798 1.00 1.00 H new ATOM 0 HG21 THR A 8 -15.672 9.751 -7.922 1.00 1.00 H new ATOM 0 HG22 THR A 8 -14.807 10.982 -6.972 1.00 1.00 H new ATOM 0 HG23 THR A 8 -14.439 10.772 -8.701 1.00 1.00 H new ATOM 116 N ALA A 9 -12.194 9.809 -4.847 1.00 1.00 N ATOM 117 CA ALA A 9 -12.135 10.318 -3.443 1.00 1.00 C ATOM 118 C ALA A 9 -11.314 9.344 -2.593 1.00 1.00 C ATOM 119 O ALA A 9 -10.997 8.256 -3.035 1.00 1.00 O ATOM 120 CB ALA A 9 -13.562 10.425 -2.890 1.00 1.00 C ATOM 0 H ALA A 9 -12.215 8.792 -4.922 1.00 1.00 H new ATOM 0 HA ALA A 9 -11.665 11.301 -3.417 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -13.528 10.796 -1.866 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -14.140 11.113 -3.506 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -14.033 9.442 -2.905 1.00 1.00 H new ATOM 126 N SER A 10 -10.993 9.768 -1.395 1.00 1.00 N ATOM 127 CA SER A 10 -10.204 8.916 -0.456 1.00 1.00 C ATOM 128 C SER A 10 -11.014 7.627 -0.253 1.00 1.00 C ATOM 129 O SER A 10 -10.499 6.525 -0.232 1.00 1.00 O ATOM 130 CB SER A 10 -10.033 9.655 0.878 1.00 1.00 C ATOM 131 OG SER A 10 -9.284 8.754 1.682 1.00 1.00 O ATOM 0 H SER A 10 -11.249 10.683 -1.024 1.00 1.00 H new ATOM 0 HA SER A 10 -9.212 8.692 -0.848 1.00 1.00 H new ATOM 0 HB2 SER A 10 -9.508 10.601 0.745 1.00 1.00 H new ATOM 0 HB3 SER A 10 -10.997 9.887 1.331 1.00 1.00 H new ATOM 0 HG SER A 10 -9.127 9.154 2.563 1.00 1.00 H new ATOM 137 N ASN A 11 -12.291 7.866 -0.108 1.00 1.00 N ATOM 138 CA ASN A 11 -13.291 6.791 0.098 1.00 1.00 C ATOM 139 C ASN A 11 -13.120 5.669 -0.922 1.00 1.00 C ATOM 140 O ASN A 11 -13.265 4.503 -0.609 1.00 1.00 O ATOM 141 CB ASN A 11 -14.682 7.420 0.005 1.00 1.00 C ATOM 142 CG ASN A 11 -15.762 6.404 0.412 1.00 1.00 C ATOM 143 OD1 ASN A 11 -15.957 5.383 -0.216 1.00 1.00 O ATOM 144 ND2 ASN A 11 -16.487 6.651 1.468 1.00 1.00 N ATOM 0 H ASN A 11 -12.691 8.804 -0.126 1.00 1.00 H new ATOM 0 HA ASN A 11 -13.152 6.338 1.079 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -14.736 8.295 0.652 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -14.864 7.765 -1.013 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -17.208 5.990 1.758 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -16.333 7.505 2.004 1.00 1.00 H new ATOM 151 N GLN A 12 -12.809 6.078 -2.122 1.00 1.00 N ATOM 152 CA GLN A 12 -12.604 5.144 -3.237 1.00 1.00 C ATOM 153 C GLN A 12 -11.164 4.627 -3.205 1.00 1.00 C ATOM 154 O GLN A 12 -10.924 3.490 -3.557 1.00 1.00 O ATOM 155 CB GLN A 12 -12.884 5.907 -4.529 1.00 1.00 C ATOM 156 CG GLN A 12 -14.378 5.918 -4.924 1.00 1.00 C ATOM 157 CD GLN A 12 -15.222 6.673 -3.890 1.00 1.00 C ATOM 158 OE1 GLN A 12 -15.493 6.185 -2.811 1.00 1.00 O ATOM 159 NE2 GLN A 12 -15.655 7.869 -4.182 1.00 1.00 N ATOM 0 H GLN A 12 -12.687 7.059 -2.371 1.00 1.00 H new ATOM 0 HA GLN A 12 -13.270 4.284 -3.165 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -12.538 6.935 -4.418 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -12.305 5.461 -5.338 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -14.494 6.385 -5.902 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -14.740 4.894 -5.014 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -15.432 8.286 -5.086 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -16.217 8.387 -3.506 1.00 1.00 H new ATOM 168 N CYS A 13 -10.252 5.469 -2.782 1.00 1.00 N ATOM 169 CA CYS A 13 -8.812 5.053 -2.716 1.00 1.00 C ATOM 170 C CYS A 13 -8.699 3.815 -1.827 1.00 1.00 C ATOM 171 O CYS A 13 -7.883 2.950 -2.067 1.00 1.00 O ATOM 172 CB CYS A 13 -7.964 6.201 -2.136 1.00 1.00 C ATOM 173 SG CYS A 13 -6.207 5.899 -1.816 1.00 1.00 S ATOM 0 H CYS A 13 -10.440 6.425 -2.480 1.00 1.00 H new ATOM 0 HA CYS A 13 -8.445 4.821 -3.716 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.036 7.046 -2.821 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -8.424 6.512 -1.198 1.00 1.00 H new ATOM 178 N TRP A 14 -9.537 3.778 -0.821 1.00 1.00 N ATOM 179 CA TRP A 14 -9.549 2.627 0.128 1.00 1.00 C ATOM 180 C TRP A 14 -9.780 1.328 -0.657 1.00 1.00 C ATOM 181 O TRP A 14 -9.129 0.326 -0.433 1.00 1.00 O ATOM 182 CB TRP A 14 -10.684 2.778 1.139 1.00 1.00 C ATOM 183 CG TRP A 14 -10.665 4.133 1.854 1.00 1.00 C ATOM 184 CD1 TRP A 14 -9.578 4.920 2.078 1.00 1.00 C ATOM 185 CD2 TRP A 14 -11.751 4.721 2.387 1.00 1.00 C ATOM 186 NE1 TRP A 14 -10.082 5.943 2.742 1.00 1.00 N ATOM 187 CE2 TRP A 14 -11.384 5.921 2.983 1.00 1.00 C ATOM 188 CE3 TRP A 14 -13.081 4.301 2.410 1.00 1.00 C ATOM 189 CZ2 TRP A 14 -12.349 6.707 3.609 1.00 1.00 C ATOM 190 CZ3 TRP A 14 -14.046 5.086 3.036 1.00 1.00 C ATOM 191 CH2 TRP A 14 -13.680 6.290 3.636 1.00 1.00 C ATOM 0 H TRP A 14 -10.221 4.506 -0.616 1.00 1.00 H new ATOM 0 HA TRP A 14 -8.594 2.601 0.652 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -11.639 2.655 0.628 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -10.614 1.981 1.879 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -8.553 4.749 1.784 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -9.495 6.716 3.056 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -13.362 3.369 1.943 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -12.066 7.640 4.074 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -15.076 4.763 3.057 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -14.427 6.900 4.122 1.00 1.00 H new ATOM 202 N SER A 15 -10.723 1.418 -1.563 1.00 1.00 N ATOM 203 CA SER A 15 -11.101 0.272 -2.428 1.00 1.00 C ATOM 204 C SER A 15 -9.886 -0.200 -3.225 1.00 1.00 C ATOM 205 O SER A 15 -9.641 -1.385 -3.332 1.00 1.00 O ATOM 206 CB SER A 15 -12.227 0.709 -3.383 1.00 1.00 C ATOM 207 OG SER A 15 -12.613 -0.493 -4.030 1.00 1.00 O ATOM 0 H SER A 15 -11.259 2.268 -1.739 1.00 1.00 H new ATOM 0 HA SER A 15 -11.453 -0.554 -1.810 1.00 1.00 H new ATOM 0 HB2 SER A 15 -13.060 1.156 -2.840 1.00 1.00 H new ATOM 0 HB3 SER A 15 -11.877 1.453 -4.099 1.00 1.00 H new ATOM 0 HG SER A 15 -13.337 -0.306 -4.664 1.00 1.00 H new ATOM 213 N ILE A 16 -9.169 0.758 -3.757 1.00 1.00 N ATOM 214 CA ILE A 16 -7.947 0.445 -4.562 1.00 1.00 C ATOM 215 C ILE A 16 -6.966 -0.323 -3.669 1.00 1.00 C ATOM 216 O ILE A 16 -6.437 -1.352 -4.040 1.00 1.00 O ATOM 217 CB ILE A 16 -7.321 1.776 -5.075 1.00 1.00 C ATOM 218 CG1 ILE A 16 -8.012 2.259 -6.381 1.00 1.00 C ATOM 219 CG2 ILE A 16 -5.794 1.656 -5.323 1.00 1.00 C ATOM 220 CD1 ILE A 16 -9.471 2.668 -6.149 1.00 1.00 C ATOM 0 H ILE A 16 -9.379 1.752 -3.668 1.00 1.00 H new ATOM 0 HA ILE A 16 -8.193 -0.170 -5.427 1.00 1.00 H new ATOM 0 HB ILE A 16 -7.483 2.508 -4.284 1.00 1.00 H new ATOM 0 HG12 ILE A 16 -7.460 3.105 -6.790 1.00 1.00 H new ATOM 0 HG13 ILE A 16 -7.974 1.464 -7.125 1.00 1.00 H new ATOM 0 HG21 ILE A 16 -5.407 2.611 -5.679 1.00 1.00 H new ATOM 0 HG22 ILE A 16 -5.294 1.387 -4.392 1.00 1.00 H new ATOM 0 HG23 ILE A 16 -5.606 0.886 -6.072 1.00 1.00 H new ATOM 0 HD11 ILE A 16 -9.910 2.998 -7.090 1.00 1.00 H new ATOM 0 HD12 ILE A 16 -10.031 1.815 -5.766 1.00 1.00 H new ATOM 0 HD13 ILE A 16 -9.510 3.482 -5.425 1.00 1.00 H new ATOM 232 N CYS A 17 -6.771 0.225 -2.502 1.00 1.00 N ATOM 233 CA CYS A 17 -5.849 -0.376 -1.497 1.00 1.00 C ATOM 234 C CYS A 17 -6.261 -1.821 -1.182 1.00 1.00 C ATOM 235 O CYS A 17 -5.434 -2.696 -1.011 1.00 1.00 O ATOM 236 CB CYS A 17 -5.895 0.490 -0.230 1.00 1.00 C ATOM 237 SG CYS A 17 -5.646 2.268 -0.440 1.00 1.00 S ATOM 0 H CYS A 17 -7.224 1.086 -2.195 1.00 1.00 H new ATOM 0 HA CYS A 17 -4.833 -0.405 -1.891 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -6.862 0.338 0.249 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -5.136 0.121 0.460 1.00 1.00 H new ATOM 242 N LYS A 18 -7.555 -1.990 -1.129 1.00 1.00 N ATOM 243 CA LYS A 18 -8.199 -3.300 -0.832 1.00 1.00 C ATOM 244 C LYS A 18 -8.129 -4.330 -1.972 1.00 1.00 C ATOM 245 O LYS A 18 -8.037 -5.514 -1.710 1.00 1.00 O ATOM 246 CB LYS A 18 -9.659 -2.996 -0.467 1.00 1.00 C ATOM 247 CG LYS A 18 -10.406 -4.279 -0.024 1.00 1.00 C ATOM 248 CD LYS A 18 -11.884 -3.965 0.327 1.00 1.00 C ATOM 249 CE LYS A 18 -12.650 -3.381 -0.888 1.00 1.00 C ATOM 250 NZ LYS A 18 -12.564 -4.296 -2.063 1.00 1.00 N ATOM 0 H LYS A 18 -8.222 -1.234 -1.288 1.00 1.00 H new ATOM 0 HA LYS A 18 -7.651 -3.773 -0.017 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -9.690 -2.259 0.335 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -10.166 -2.555 -1.325 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -10.367 -5.021 -0.821 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -9.907 -4.715 0.842 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -12.379 -4.875 0.666 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -11.919 -3.256 1.154 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -13.695 -3.222 -0.622 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -12.236 -2.407 -1.150 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -13.230 -3.982 -2.797 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -11.596 -4.282 -2.444 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -12.805 -5.264 -1.768 1.00 1.00 H new ATOM 264 N ARG A 19 -8.168 -3.867 -3.195 1.00 1.00 N ATOM 265 CA ARG A 19 -8.113 -4.793 -4.361 1.00 1.00 C ATOM 266 C ARG A 19 -6.698 -4.986 -4.915 1.00 1.00 C ATOM 267 O ARG A 19 -6.489 -5.723 -5.859 1.00 1.00 O ATOM 268 CB ARG A 19 -9.051 -4.229 -5.425 1.00 1.00 C ATOM 269 CG ARG A 19 -8.556 -2.892 -6.003 1.00 1.00 C ATOM 270 CD ARG A 19 -9.666 -2.250 -6.846 1.00 1.00 C ATOM 271 NE ARG A 19 -10.810 -1.939 -5.935 1.00 1.00 N ATOM 272 CZ ARG A 19 -11.985 -2.472 -6.135 1.00 1.00 C ATOM 273 NH1 ARG A 19 -12.627 -2.202 -7.238 1.00 1.00 N ATOM 274 NH2 ARG A 19 -12.476 -3.258 -5.217 1.00 1.00 N ATOM 0 H ARG A 19 -8.236 -2.878 -3.436 1.00 1.00 H new ATOM 0 HA ARG A 19 -8.426 -5.788 -4.043 1.00 1.00 H new ATOM 0 HB2 ARG A 19 -9.155 -4.953 -6.233 1.00 1.00 H new ATOM 0 HB3 ARG A 19 -10.042 -4.089 -4.993 1.00 1.00 H new ATOM 0 HG2 ARG A 19 -8.266 -2.221 -5.195 1.00 1.00 H new ATOM 0 HG3 ARG A 19 -7.669 -3.056 -6.616 1.00 1.00 H new ATOM 0 HD2 ARG A 19 -9.303 -1.342 -7.327 1.00 1.00 H new ATOM 0 HD3 ARG A 19 -9.983 -2.927 -7.640 1.00 1.00 H new ATOM 0 HE ARG A 19 -10.671 -1.304 -5.149 1.00 1.00 H new ATOM 0 HH11 ARG A 19 -12.210 -1.581 -7.932 1.00 1.00 H new ATOM 0 HH12 ARG A 19 -13.546 -2.612 -7.407 1.00 1.00 H new ATOM 0 HH21 ARG A 19 -11.944 -3.444 -4.367 1.00 1.00 H new ATOM 0 HH22 ARG A 19 -13.392 -3.687 -5.349 1.00 1.00 H new ATOM 288 N LEU A 20 -5.777 -4.305 -4.288 1.00 1.00 N ATOM 289 CA LEU A 20 -4.334 -4.373 -4.680 1.00 1.00 C ATOM 290 C LEU A 20 -3.594 -5.113 -3.571 1.00 1.00 C ATOM 291 O LEU A 20 -3.132 -6.223 -3.756 1.00 1.00 O ATOM 292 CB LEU A 20 -3.732 -2.945 -4.825 1.00 1.00 C ATOM 293 CG LEU A 20 -3.758 -2.454 -6.271 1.00 1.00 C ATOM 294 CD1 LEU A 20 -5.155 -2.416 -6.836 1.00 1.00 C ATOM 295 CD2 LEU A 20 -3.126 -1.055 -6.367 1.00 1.00 C ATOM 0 H LEU A 20 -5.968 -3.687 -3.499 1.00 1.00 H new ATOM 0 HA LEU A 20 -4.236 -4.884 -5.638 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -4.291 -2.251 -4.197 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -2.704 -2.947 -4.462 1.00 1.00 H new ATOM 0 HG LEU A 20 -3.180 -3.165 -6.862 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -5.121 -2.060 -7.866 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -5.585 -3.417 -6.812 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -5.770 -1.743 -6.240 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -3.150 -0.715 -7.402 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -3.687 -0.359 -5.743 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -2.093 -1.098 -6.023 1.00 1.00 H new ATOM 307 N HIS A 21 -3.522 -4.448 -2.451 1.00 1.00 N ATOM 308 CA HIS A 21 -2.839 -5.005 -1.251 1.00 1.00 C ATOM 309 C HIS A 21 -3.723 -5.015 0.005 1.00 1.00 C ATOM 310 O HIS A 21 -3.367 -4.481 1.035 1.00 1.00 O ATOM 311 CB HIS A 21 -1.552 -4.180 -1.029 1.00 1.00 C ATOM 312 CG HIS A 21 -1.812 -2.679 -0.914 1.00 1.00 C ATOM 313 ND1 HIS A 21 -1.559 -1.977 0.136 1.00 1.00 N ATOM 314 CD2 HIS A 21 -2.329 -1.772 -1.822 1.00 1.00 C ATOM 315 CE1 HIS A 21 -1.880 -0.745 -0.079 1.00 1.00 C ATOM 316 NE2 HIS A 21 -2.364 -0.569 -1.284 1.00 1.00 N ATOM 0 H HIS A 21 -3.919 -3.518 -2.315 1.00 1.00 H new ATOM 0 HA HIS A 21 -2.605 -6.054 -1.432 1.00 1.00 H new ATOM 0 HB2 HIS A 21 -1.058 -4.527 -0.122 1.00 1.00 H new ATOM 0 HB3 HIS A 21 -0.865 -4.361 -1.856 1.00 1.00 H new ATOM 0 HD2 HIS A 21 -2.655 -2.014 -2.823 1.00 1.00 H new ATOM 0 HE1 HIS A 21 -1.764 0.046 0.647 1.00 1.00 H new ATOM 0 HE2 HIS A 21 -2.692 0.299 -1.708 1.00 1.00 H new ATOM 324 N ASN A 22 -4.855 -5.651 -0.163 1.00 1.00 N ATOM 325 CA ASN A 22 -5.920 -5.835 0.876 1.00 1.00 C ATOM 326 C ASN A 22 -5.908 -4.880 2.096 1.00 1.00 C ATOM 327 O ASN A 22 -6.024 -5.283 3.238 1.00 1.00 O ATOM 328 CB ASN A 22 -5.820 -7.314 1.327 1.00 1.00 C ATOM 329 CG ASN A 22 -6.999 -7.687 2.239 1.00 1.00 C ATOM 330 OD1 ASN A 22 -8.144 -7.682 1.833 1.00 1.00 O ATOM 331 ND2 ASN A 22 -6.755 -8.014 3.478 1.00 1.00 N ATOM 0 H ASN A 22 -5.101 -6.085 -1.053 1.00 1.00 H new ATOM 0 HA ASN A 22 -6.869 -5.574 0.408 1.00 1.00 H new ATOM 0 HB2 ASN A 22 -5.810 -7.965 0.453 1.00 1.00 H new ATOM 0 HB3 ASN A 22 -4.880 -7.475 1.855 1.00 1.00 H new ATOM 0 HD21 ASN A 22 -7.524 -8.264 4.100 1.00 1.00 H new ATOM 0 HD22 ASN A 22 -5.796 -8.020 3.824 1.00 1.00 H new ATOM 338 N THR A 23 -5.759 -3.620 1.785 1.00 1.00 N ATOM 339 CA THR A 23 -5.740 -2.547 2.832 1.00 1.00 C ATOM 340 C THR A 23 -6.933 -1.606 2.603 1.00 1.00 C ATOM 341 O THR A 23 -7.542 -1.634 1.553 1.00 1.00 O ATOM 342 CB THR A 23 -4.402 -1.763 2.755 1.00 1.00 C ATOM 343 OG1 THR A 23 -4.054 -1.727 1.381 1.00 1.00 O ATOM 344 CG2 THR A 23 -3.254 -2.504 3.470 1.00 1.00 C ATOM 0 H THR A 23 -5.647 -3.279 0.830 1.00 1.00 H new ATOM 0 HA THR A 23 -5.820 -2.991 3.824 1.00 1.00 H new ATOM 0 HB THR A 23 -4.532 -0.785 3.219 1.00 1.00 H new ATOM 0 HG1 THR A 23 -3.219 -2.221 1.242 1.00 1.00 H new ATOM 0 HG21 THR A 23 -2.338 -1.919 3.390 1.00 1.00 H new ATOM 0 HG22 THR A 23 -3.508 -2.640 4.521 1.00 1.00 H new ATOM 0 HG23 THR A 23 -3.104 -3.478 3.004 1.00 1.00 H new ATOM 352 N ASN A 24 -7.235 -0.798 3.589 1.00 1.00 N ATOM 353 CA ASN A 24 -8.375 0.158 3.499 1.00 1.00 C ATOM 354 C ASN A 24 -8.018 1.590 3.923 1.00 1.00 C ATOM 355 O ASN A 24 -8.849 2.477 3.860 1.00 1.00 O ATOM 356 CB ASN A 24 -9.498 -0.392 4.381 1.00 1.00 C ATOM 357 CG ASN A 24 -10.832 0.287 4.051 1.00 1.00 C ATOM 358 OD1 ASN A 24 -11.412 0.067 3.006 1.00 1.00 O ATOM 359 ND2 ASN A 24 -11.351 1.120 4.910 1.00 1.00 N ATOM 0 H ASN A 24 -6.725 -0.763 4.472 1.00 1.00 H new ATOM 0 HA ASN A 24 -8.676 0.236 2.454 1.00 1.00 H new ATOM 0 HB2 ASN A 24 -9.587 -1.469 4.235 1.00 1.00 H new ATOM 0 HB3 ASN A 24 -9.253 -0.232 5.431 1.00 1.00 H new ATOM 0 HD21 ASN A 24 -12.237 1.581 4.702 1.00 1.00 H new ATOM 0 HD22 ASN A 24 -10.871 1.311 5.790 1.00 1.00 H new ATOM 366 N ARG A 25 -6.794 1.769 4.337 1.00 1.00 N ATOM 367 CA ARG A 25 -6.317 3.120 4.786 1.00 1.00 C ATOM 368 C ARG A 25 -5.486 3.868 3.732 1.00 1.00 C ATOM 369 O ARG A 25 -4.274 3.933 3.797 1.00 1.00 O ATOM 370 CB ARG A 25 -5.496 2.936 6.099 1.00 1.00 C ATOM 371 CG ARG A 25 -4.415 1.818 5.968 1.00 1.00 C ATOM 372 CD ARG A 25 -4.707 0.719 7.009 1.00 1.00 C ATOM 373 NE ARG A 25 -6.074 0.166 6.748 1.00 1.00 N ATOM 374 CZ ARG A 25 -6.262 -1.114 6.576 1.00 1.00 C ATOM 375 NH1 ARG A 25 -5.401 -1.805 5.880 1.00 1.00 N ATOM 376 NH2 ARG A 25 -7.316 -1.667 7.109 1.00 1.00 N ATOM 0 H ARG A 25 -6.091 1.031 4.386 1.00 1.00 H new ATOM 0 HA ARG A 25 -7.196 3.743 4.954 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -5.012 3.878 6.358 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -6.173 2.690 6.917 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -4.427 1.398 4.962 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -3.420 2.234 6.128 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -3.960 -0.072 6.944 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -4.651 1.128 8.018 1.00 1.00 H new ATOM 0 HE ARG A 25 -6.872 0.800 6.704 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -4.587 -1.344 5.474 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -5.543 -2.806 5.742 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -7.972 -1.101 7.647 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -7.484 -2.666 6.988 1.00 1.00 H new ATOM 390 N GLY A 26 -6.204 4.411 2.781 1.00 1.00 N ATOM 391 CA GLY A 26 -5.604 5.185 1.666 1.00 1.00 C ATOM 392 C GLY A 26 -6.189 6.598 1.575 1.00 1.00 C ATOM 393 O GLY A 26 -7.180 6.915 2.204 1.00 1.00 O ATOM 0 H GLY A 26 -7.221 4.343 2.737 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -4.525 5.247 1.806 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -5.774 4.660 0.726 1.00 1.00 H new ATOM 397 N LYS A 27 -5.528 7.396 0.775 1.00 1.00 N ATOM 398 CA LYS A 27 -5.941 8.819 0.550 1.00 1.00 C ATOM 399 C LYS A 27 -5.916 9.111 -0.960 1.00 1.00 C ATOM 400 O LYS A 27 -5.113 8.544 -1.679 1.00 1.00 O ATOM 401 CB LYS A 27 -4.944 9.730 1.313 1.00 1.00 C ATOM 402 CG LYS A 27 -5.679 10.772 2.200 1.00 1.00 C ATOM 403 CD LYS A 27 -6.560 11.756 1.385 1.00 1.00 C ATOM 404 CE LYS A 27 -5.724 12.547 0.359 1.00 1.00 C ATOM 405 NZ LYS A 27 -4.631 13.301 1.036 1.00 1.00 N ATOM 0 H LYS A 27 -4.697 7.115 0.254 1.00 1.00 H new ATOM 0 HA LYS A 27 -6.950 9.005 0.917 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -4.294 9.116 1.936 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -4.304 10.248 0.598 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -6.304 10.248 2.923 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -4.942 11.340 2.769 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -7.343 11.202 0.868 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -7.056 12.450 2.064 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -5.299 11.863 -0.376 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -6.367 13.239 -0.185 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -4.145 13.905 0.343 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -5.033 13.894 1.790 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -3.951 12.631 1.449 1.00 1.00 H new ATOM 419 N CYS A 28 -6.787 9.988 -1.398 1.00 1.00 N ATOM 420 CA CYS A 28 -6.871 10.365 -2.837 1.00 1.00 C ATOM 421 C CYS A 28 -6.308 11.759 -3.139 1.00 1.00 C ATOM 422 O CYS A 28 -6.761 12.743 -2.587 1.00 1.00 O ATOM 423 CB CYS A 28 -8.318 10.301 -3.210 1.00 1.00 C ATOM 424 SG CYS A 28 -8.731 10.646 -4.935 1.00 1.00 S ATOM 0 H CYS A 28 -7.459 10.468 -0.799 1.00 1.00 H new ATOM 0 HA CYS A 28 -6.260 9.676 -3.420 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -8.688 9.306 -2.965 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -8.862 11.007 -2.583 1.00 1.00 H new ATOM 429 N MET A 29 -5.332 11.789 -4.014 1.00 1.00 N ATOM 430 CA MET A 29 -4.678 13.069 -4.418 1.00 1.00 C ATOM 431 C MET A 29 -4.503 13.011 -5.933 1.00 1.00 C ATOM 432 O MET A 29 -4.072 11.991 -6.432 1.00 1.00 O ATOM 433 CB MET A 29 -3.305 13.192 -3.731 1.00 1.00 C ATOM 434 CG MET A 29 -3.491 13.082 -2.213 1.00 1.00 C ATOM 435 SD MET A 29 -2.076 13.487 -1.157 1.00 1.00 S ATOM 436 CE MET A 29 -1.412 11.815 -0.958 1.00 1.00 C ATOM 0 H MET A 29 -4.955 10.960 -4.474 1.00 1.00 H new ATOM 0 HA MET A 29 -5.278 13.931 -4.126 1.00 1.00 H new ATOM 0 HB2 MET A 29 -2.636 12.408 -4.085 1.00 1.00 H new ATOM 0 HB3 MET A 29 -2.842 14.145 -3.985 1.00 1.00 H new ATOM 0 HG2 MET A 29 -4.318 13.733 -1.929 1.00 1.00 H new ATOM 0 HG3 MET A 29 -3.797 12.061 -1.986 1.00 1.00 H new ATOM 0 HE1 MET A 29 -0.522 11.849 -0.329 1.00 1.00 H new ATOM 0 HE2 MET A 29 -2.163 11.179 -0.490 1.00 1.00 H new ATOM 0 HE3 MET A 29 -1.150 11.409 -1.935 1.00 1.00 H new ATOM 446 N ASN A 30 -4.830 14.094 -6.599 1.00 1.00 N ATOM 447 CA ASN A 30 -4.720 14.202 -8.097 1.00 1.00 C ATOM 448 C ASN A 30 -5.044 12.839 -8.725 1.00 1.00 C ATOM 449 O ASN A 30 -4.221 12.205 -9.355 1.00 1.00 O ATOM 450 CB ASN A 30 -3.279 14.645 -8.455 1.00 1.00 C ATOM 451 CG ASN A 30 -2.980 16.012 -7.822 1.00 1.00 C ATOM 452 OD1 ASN A 30 -2.962 16.167 -6.617 1.00 1.00 O ATOM 453 ND2 ASN A 30 -2.740 17.030 -8.603 1.00 1.00 N ATOM 0 H ASN A 30 -5.182 14.940 -6.151 1.00 1.00 H new ATOM 0 HA ASN A 30 -5.425 14.937 -8.484 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -2.563 13.905 -8.099 1.00 1.00 H new ATOM 0 HB3 ASN A 30 -3.165 14.703 -9.538 1.00 1.00 H new ATOM 0 HD21 ASN A 30 -2.540 17.946 -8.200 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -2.753 16.910 -9.616 1.00 1.00 H new ATOM 460 N LYS A 31 -6.283 12.477 -8.496 1.00 1.00 N ATOM 461 CA LYS A 31 -6.913 11.215 -8.951 1.00 1.00 C ATOM 462 C LYS A 31 -5.942 10.030 -9.012 1.00 1.00 C ATOM 463 O LYS A 31 -5.871 9.277 -9.963 1.00 1.00 O ATOM 464 CB LYS A 31 -7.582 11.443 -10.344 1.00 1.00 C ATOM 465 CG LYS A 31 -6.619 11.991 -11.420 1.00 1.00 C ATOM 466 CD LYS A 31 -6.585 13.542 -11.401 1.00 1.00 C ATOM 467 CE LYS A 31 -7.897 14.137 -11.959 1.00 1.00 C ATOM 468 NZ LYS A 31 -8.132 13.667 -13.354 1.00 1.00 N ATOM 0 H LYS A 31 -6.926 13.065 -7.966 1.00 1.00 H new ATOM 0 HA LYS A 31 -7.663 10.948 -8.207 1.00 1.00 H new ATOM 0 HB2 LYS A 31 -8.002 10.500 -10.693 1.00 1.00 H new ATOM 0 HB3 LYS A 31 -8.414 12.138 -10.227 1.00 1.00 H new ATOM 0 HG2 LYS A 31 -5.616 11.600 -11.248 1.00 1.00 H new ATOM 0 HG3 LYS A 31 -6.932 11.643 -12.404 1.00 1.00 H new ATOM 0 HD2 LYS A 31 -6.429 13.892 -10.381 1.00 1.00 H new ATOM 0 HD3 LYS A 31 -5.741 13.897 -11.993 1.00 1.00 H new ATOM 0 HE2 LYS A 31 -8.734 13.845 -11.325 1.00 1.00 H new ATOM 0 HE3 LYS A 31 -7.847 15.226 -11.939 1.00 1.00 H new ATOM 0 HZ1 LYS A 31 -8.758 14.337 -13.845 1.00 1.00 H new ATOM 0 HZ2 LYS A 31 -7.224 13.608 -13.858 1.00 1.00 H new ATOM 0 HZ3 LYS A 31 -8.578 12.728 -13.333 1.00 1.00 H new ATOM 482 N LYS A 32 -5.210 9.941 -7.931 1.00 1.00 N ATOM 483 CA LYS A 32 -4.191 8.867 -7.728 1.00 1.00 C ATOM 484 C LYS A 32 -4.380 8.428 -6.282 1.00 1.00 C ATOM 485 O LYS A 32 -4.738 9.244 -5.453 1.00 1.00 O ATOM 486 CB LYS A 32 -2.763 9.416 -7.934 1.00 1.00 C ATOM 487 CG LYS A 32 -2.499 9.608 -9.442 1.00 1.00 C ATOM 488 CD LYS A 32 -1.145 10.318 -9.635 1.00 1.00 C ATOM 489 CE LYS A 32 -0.894 10.531 -11.137 1.00 1.00 C ATOM 490 NZ LYS A 32 0.410 11.222 -11.339 1.00 1.00 N ATOM 0 H LYS A 32 -5.281 10.595 -7.151 1.00 1.00 H new ATOM 0 HA LYS A 32 -4.315 8.048 -8.437 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -2.647 10.365 -7.410 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -2.032 8.727 -7.511 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -2.492 8.642 -9.948 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -3.299 10.197 -9.891 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -1.146 11.276 -9.115 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -0.343 9.721 -9.201 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -0.891 9.571 -11.654 1.00 1.00 H new ATOM 0 HE3 LYS A 32 -1.700 11.123 -11.569 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 0.574 11.363 -12.356 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 0.392 12.145 -10.860 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 1.176 10.641 -10.942 1.00 1.00 H new ATOM 504 N CYS A 33 -4.130 7.174 -6.003 1.00 1.00 N ATOM 505 CA CYS A 33 -4.299 6.684 -4.616 1.00 1.00 C ATOM 506 C CYS A 33 -2.977 6.336 -3.932 1.00 1.00 C ATOM 507 O CYS A 33 -2.117 5.681 -4.489 1.00 1.00 O ATOM 508 CB CYS A 33 -5.229 5.466 -4.678 1.00 1.00 C ATOM 509 SG CYS A 33 -5.567 4.536 -3.163 1.00 1.00 S ATOM 0 H CYS A 33 -3.818 6.476 -6.678 1.00 1.00 H new ATOM 0 HA CYS A 33 -4.728 7.479 -4.006 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -6.186 5.804 -5.076 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -4.810 4.769 -5.404 1.00 1.00 H new ATOM 514 N ARG A 34 -2.883 6.821 -2.719 1.00 1.00 N ATOM 515 CA ARG A 34 -1.701 6.614 -1.852 1.00 1.00 C ATOM 516 C ARG A 34 -2.201 5.827 -0.644 1.00 1.00 C ATOM 517 O ARG A 34 -2.882 6.368 0.205 1.00 1.00 O ATOM 518 CB ARG A 34 -1.176 7.977 -1.443 1.00 1.00 C ATOM 519 CG ARG A 34 0.121 7.815 -0.633 1.00 1.00 C ATOM 520 CD ARG A 34 0.567 9.199 -0.197 1.00 1.00 C ATOM 521 NE ARG A 34 1.913 9.078 0.438 1.00 1.00 N ATOM 522 CZ ARG A 34 2.078 9.396 1.693 1.00 1.00 C ATOM 523 NH1 ARG A 34 2.013 10.650 2.046 1.00 1.00 N ATOM 524 NH2 ARG A 34 2.304 8.444 2.555 1.00 1.00 N ATOM 0 H ARG A 34 -3.618 7.377 -2.283 1.00 1.00 H new ATOM 0 HA ARG A 34 -0.893 6.073 -2.345 1.00 1.00 H new ATOM 0 HB2 ARG A 34 -0.989 8.585 -2.328 1.00 1.00 H new ATOM 0 HB3 ARG A 34 -1.924 8.501 -0.848 1.00 1.00 H new ATOM 0 HG2 ARG A 34 -0.047 7.176 0.234 1.00 1.00 H new ATOM 0 HG3 ARG A 34 0.892 7.337 -1.237 1.00 1.00 H new ATOM 0 HD2 ARG A 34 0.610 9.872 -1.054 1.00 1.00 H new ATOM 0 HD3 ARG A 34 -0.148 9.625 0.507 1.00 1.00 H new ATOM 0 HE ARG A 34 2.706 8.746 -0.111 1.00 1.00 H new ATOM 0 HH11 ARG A 34 1.835 11.369 1.344 1.00 1.00 H new ATOM 0 HH12 ARG A 34 2.140 10.912 3.024 1.00 1.00 H new ATOM 0 HH21 ARG A 34 2.349 7.474 2.243 1.00 1.00 H new ATOM 0 HH22 ARG A 34 2.436 8.670 3.541 1.00 1.00 H new ATOM 538 N CYS A 35 -1.844 4.572 -0.601 1.00 1.00 N ATOM 539 CA CYS A 35 -2.281 3.710 0.527 1.00 1.00 C ATOM 540 C CYS A 35 -1.173 3.563 1.567 1.00 1.00 C ATOM 541 O CYS A 35 -0.007 3.750 1.280 1.00 1.00 O ATOM 542 CB CYS A 35 -2.651 2.371 -0.056 1.00 1.00 C ATOM 543 SG CYS A 35 -3.870 2.377 -1.391 1.00 1.00 S ATOM 0 H CYS A 35 -1.267 4.108 -1.302 1.00 1.00 H new ATOM 0 HA CYS A 35 -3.134 4.156 1.039 1.00 1.00 H new ATOM 0 HB2 CYS A 35 -1.742 1.898 -0.427 1.00 1.00 H new ATOM 0 HB3 CYS A 35 -3.031 1.742 0.749 1.00 1.00 H new